Posted inUncategorized

Melilotocarpan B

July 21, 2017
Common Name

Melilotocarpan B Description

Melilotocarpan B is found in herbs and spices. Melilotocarpan B is isolated from Melilotus alba (white melilot) Melilotocarpan B belongs to the family of Pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29527 (Melilotocarpan B)

Synonyms

Value Source 4,9-Dihydroxy-3-methoxypterocarpanHMDB

Chemical Formlia

C16H14O5 Average Molecliar Weight

286.2794 Monoisotopic Molecliar Weight

286.084123558 IUPAC Name

5-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,14-diol Traditional Name

melilotocarpan B CAS Registry Number

83013-83-6 SMILES

COC1=C(O)C2=C(C=C1)C1OC3=C(C=CC(O)=C3)C1CO2

InChI Identifier

InChI=1S/C16H14O5/c1-19-12-5-4-10-15-11(7-20-16(10)14(12)18)9-3-2-8(17)6-13(9)21-15/h2-6,11,15,17-18H,7H2,1H3

InChI Key

QDFJNOVWEADTGJ-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Kingdom

Chemical entities Super Class

Organic compounds Class

Phenylpropanoids and polyketides Sub Class

Isoflavonoids Direct Parent

Pterocarpans Alternative Parents

  • Isoflavanols
  • 1-benzopyrans
  • Coumarans
  • Benzofurans
  • Anisoles
  • Alkyl aryl ethers
  • 1-hydroxy-4-unsubstituted benzenoids
  • 1-hydroxy-2-unsubstituted benzenoids
  • Oxacyclic compounds
  • Hydrocarbon derivatives

    • Substituents

  • Isoflavanol
  • Pterocarpan
  • Isoflavan
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Coumaran
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

  • Pterocarpans (LMPK12070077 )

    • Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point173 – 175.5 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.26 mg/mLALOGPS logP2.63ALOGPS logP2.21ChemAxon logS-3ALOGPS pKa (Strongest Acidic)9.03ChemAxon pKa (Strongest Basic)-4.4ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area68.15 Å2ChemAxon Rotatable Bond Count1ChemAxon Refractivity75.04 m3·mol-1ChemAxon Polarizability29.21 Å3ChemAxon Number of Rings4ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Membrane

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000667 KNApSAcK ID

    C00009997 Chemspider ID

    24843017 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29527 Metagene Link

    HMDB29527 METLIN ID

    Not Available PubChem Compound

    44257459 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: GSK2269557 (free base)

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 28233787

    Last updated on
    Posted inUncategorized

    Melilotocarpan B

    July 21, 2017
    Common Name

    Melilotocarpan B Description

    Melilotocarpan B is found in herbs and spices. Melilotocarpan B is isolated from Melilotus alba (white melilot) Melilotocarpan B belongs to the family of Pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. Structure

    MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

    Structure for HMDB29527 (Melilotocarpan B)

    Synonyms

    Value Source 4,9-Dihydroxy-3-methoxypterocarpanHMDB

    Chemical Formlia

    C16H14O5 Average Molecliar Weight

    286.2794 Monoisotopic Molecliar Weight

    286.084123558 IUPAC Name

    5-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,14-diol Traditional Name

    melilotocarpan B CAS Registry Number

    83013-83-6 SMILES

    COC1=C(O)C2=C(C=C1)C1OC3=C(C=CC(O)=C3)C1CO2

    InChI Identifier

    InChI=1S/C16H14O5/c1-19-12-5-4-10-15-11(7-20-16(10)14(12)18)9-3-2-8(17)6-13(9)21-15/h2-6,11,15,17-18H,7H2,1H3

    InChI Key

    QDFJNOVWEADTGJ-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Phenylpropanoids and polyketides Sub Class

    Isoflavonoids Direct Parent

    Pterocarpans Alternative Parents

  • Isoflavanols
  • 1-benzopyrans
  • Coumarans
  • Benzofurans
  • Anisoles
  • Alkyl aryl ethers
  • 1-hydroxy-4-unsubstituted benzenoids
  • 1-hydroxy-2-unsubstituted benzenoids
  • Oxacyclic compounds
  • Hydrocarbon derivatives

    • Substituents

  • Isoflavanol
  • Pterocarpan
  • Isoflavan
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Coumaran
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

  • Pterocarpans (LMPK12070077 )

    • Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point173 – 175.5 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.26 mg/mLALOGPS logP2.63ALOGPS logP2.21ChemAxon logS-3ALOGPS pKa (Strongest Acidic)9.03ChemAxon pKa (Strongest Basic)-4.4ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area68.15 Å2ChemAxon Rotatable Bond Count1ChemAxon Refractivity75.04 m3·mol-1ChemAxon Polarizability29.21 Å3ChemAxon Number of Rings4ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Membrane

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000667 KNApSAcK ID

    C00009997 Chemspider ID

    24843017 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29527 Metagene Link

    HMDB29527 METLIN ID

    Not Available PubChem Compound

    44257459 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: GSK2269557 (free base)

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 28233787

    Last updated on